1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene

C13H11F3 — CID 59194469

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
SMILESC=C/C=C(\C=C)/C1=CC=C(C=C1)C(F)(F)F
InChIInChI=1S/C13H11F3/c1-3-5-10(4-2)11-6-8-12(9-7-11)13(14,15)16/h3-9H,1-2H2/b10-5+
InChIKeyBRWQLXOZWDGOBV-BJMVGYQFSA-N
MW224.22 g/mol
LogP5.30
Rot. Bonds3

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene

1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene (PubChem CID 59194469) has the molecular formula C13H11F3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
PubChem CID59194469
Molecular FormulaC13H11F3
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
SMILESC=C/C=C(\C=C)/C1=CC=C(C=C1)C(F)(F)F
InChIInChI=1S/C13H11F3/c1-3-5-10(4-2)11-6-8-12(9-7-11)13(14,15)16/h3-9H,1-2H2/b10-5+
InChIKeyBRWQLXOZWDGOBV-BJMVGYQFSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity278

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.22
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene (CID 59194469) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene is C=C/C=C(\C=C)/C1=CC=C(C=C1)C(F)(F)F.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene?
The InChIKey is BRWQLXOZWDGOBV-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H11F3/c1-3-5-10(4-2)11-6-8-12(9-7-11)13(14,15)16/h3-9H,1-2H2/b10-5+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene?
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene has a molecular weight of 224.22 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 59194469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).